O-Substituted Quercetin derivatives: structural classification, drug design, development, and biological activities, a review

2022 ◽  
pp. 132392
Author(s):  
Seyedeh Roya Alizadeh ◽  
Mohammad Ali Ebrahimzadeh
Keyword(s):  
Drug Design ◽  
Biological Activities ◽  
Design Development ◽  
Structural Classification ◽  
Quercetin Derivatives

Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy

2020 ◽  
Vol 17 (2) ◽  
pp. 97-120
Author(s):  
Shabana Bibi ◽  
Yuan-Bing Wang ◽  
De-Xiang Tang ◽  
Mohammad Amjad Kamal ◽  
Hong Yu
Keyword(s):  
Drug Design ◽  
Biological Activities ◽  
Design Methods ◽  
Chinese Herbs ◽  
Active Metabolites ◽  
Computer Aided Drug Design ◽  
Design Concepts ◽  
Conventional Drug ◽  
Computer Aided ◽  
Design Techniques

: Some species of Cordyceps sensu lato are famous Chinese herbs with significant biological activities, often used as edible food and traditional medicine in China. Cordyceps represents the largest entomopathogenic group of fungi, including 40 genera and 1339 species in three families and incertae sedis of Hypocreales. Objective: Most of the Cordyceps-derivatives have been approved clinically for the treatment of various diseases such as diabetes, cancers, inflammation, cardiovascular, renal and neurological disorders and are used worldwide as supplements and herbal drugs, but there is still need for highly efficient Cordyceps-derived drugs for fatal diseases with approval of the U.S. Food and Drug Administration. Methods: Computer-aided drug design concepts could improve the discovery of putative Cordyceps- derived medicine within less time and low budget. The integration of computer-aided drug design methods with experimental validation has contributed to the successful discovery of novel drugs. Results: This review focused on modern taxonomy, active metabolites, and modern drug design techniques that could accelerate conventional drug design and discovery of Cordyceps s. l. Successful application of computer-aided drug design methods in Cordyceps research has been discussed. Conclusion: It has been concluded that computer-aided drug design techniques could influence the multiple target-focused drug design, because each metabolite of Cordyceps has shown significant activities for the various diseases with very few or no side effects.

Graphics computer-aided receptor mapping as a predictive tool for drug design: development of potent, selective, and stereospecific ligands for the 5-HT1A receptor

1988 ◽  
Vol 31 (6) ◽  
pp. 1087-1093 ◽  
Author(s):  
Marcel F. Hibert ◽  
Maurice W. Gittos ◽  
Derek N. Middlemiss ◽  
Anis K. Mir ◽  
John R. Fozard
Keyword(s):  
Drug Design ◽  
Design Development ◽  
Predictive Tool ◽  
Receptor Mapping ◽  
Computer Aided

scholarly journals Podophyllotoxin and Quercetin in Silico Derivatives Docking Analysis with Cyclooxygenase-2 and Aminopeptidase-N

2021 ◽  
Author(s):  
A.E. Manukyan ◽  
A.A. Hovhannisyan
Keyword(s):  
In Silico ◽  
Biological Activities ◽  
Three Dimensional ◽  
Aminopeptidase N ◽  
Docking Analysis ◽  
Quercetin Derivatives ◽  
Pubchem Database ◽  
A Cell ◽  
Cox 2 ◽  
High Level

ABSTRACTThe cyclooxygenase (COX) enzymes are tumor markers, the inhibition of which can be used in the prevention and therapy of carcinogenesis. It was found that COX-2 IS considered as targets for tumor inhibition. Aminopeptidase N (APN) is a type II membrane-bound metalloprotease associated with cancer, being identified as a cell marker on the surface of malignant myeloid cells and reached a high level of expression in progressive tumors. In anticancer therapy, plant compounds are considered that can inhibit their activity. Modeling of the COX-2 and APN enzymes was carried out on the basis of molecular models of three-dimensional structures from the PDB database [PDB ID: 5f19, 4fyq] RCSB. For docking analysis, 3D ligand models were created using MarvinSketch based on the PubChem database [CID: 5280343, 5281654]. In silico experiments, for the first time, revealed the possible interaction and inhibition of COX-2 and APN by quercetin and quercetin derivatives. Aspirin and Marimastat were taken to compare the results. Possible biological activities and possible side effects of the ligands have been identified.

1,3,4-Oxadiazole Containing Compounds As Therapeutic Targets For Cancer Therapy

2021 ◽  
Vol 21 ◽  
Author(s):  
Mohamed Jawed Ahsan
Keyword(s):  
Thermal Stability ◽  
Drug Design ◽  
Anticancer Agents ◽  
Biological Activities ◽  
Molecular Targets ◽  
Docking Simulation ◽  
Premature Death ◽  
Aqueous Solubility ◽  
Molecular Docking Simulation ◽  
Structure Activity

Background: Cancer is the first or second leading cause of premature death in 134 of 183 countries in the world. 1,3,4-Oxadiazoles are five memebered heterocyclic rings containing two nitrogen (two atoms) and oxygen (one atom). They show better thermal stability, metabolic stability, aqueous solubility and lower lipophilicity than the other isomeric oxadiazoles. They are important class of heterocycles present in many drug structures like Raltegravir, Furamizole Tidazosin, Nesapidil, Setileuton (MK-0633) and Zibotentan. Presence of this nucleus in the therapeutics has made them an indispensable anchor for drug design and development. Several 1,3,4-oxadiazoles are prepared and reported as anticancer agents by numerous scientists worldwide. Objectives: The present review discusses the anticancer potentials together with the molecular targets of 1,3,4-oxadiazoles reported since 2010. The structure activity relationship (SAR) and molecular docking simulation on different targets have also been discussed herein. Some of the important cancer targets have also been explored. Methods: The most potent 1,3,4-oxadiazoles reported in literature was highlighted in the manuscript. The anticancer activity was reported in terms of growth percent (GP), percent growth inhibition (%GI), GI50, IC50, and LC50 and TGI. Results: 1,3,4-Oxadiazoles are an important heterocyclic scaffolds with broad spectrum biological activities. They may be either mono substituted or disubstituted and act as an indispensable anchor for drug design and discovery due to their thermal stability together with low lipophilicity. They exhibited anticancer potentials and showed the inhibitions of various cancer targets. Conclusion: The discussion outlined herein will proved to be a helpful and vital tool for medicinal chemists investigating and working with 1,3,4-oxadiazoles and anticancer research programs.

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

2015 ◽  
pp. 1-47 ◽  
Author(s):  
Maryam Hamzeh-Mivehroud ◽  
Babak Sokouti ◽  
Siavoush Dastmalchi
Keyword(s):  
Drug Design ◽  
Drug Development ◽  
Biological Activities ◽  
Model Development ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Structures ◽  
New Drugs ◽  
Qsar Modeling ◽  
Qsar Studies ◽  
Modern Drug

The need for the development of new drugs to combat existing and newly identified conditions is unavoidable. One of the important tools used in the advanced drug development pipeline is computer-aided drug design. Traditionally, to find a drug many ligands were synthesized and evaluated for their effectiveness using suitable bioassays and if all other drug-likeness features were met, the candidate(s) would possibly reach the market. Although this approach is still in use in advanced format, computational methods are an indispensable component of modern drug development projects. One of the methods used from very early days of rationalizing the drug design approaches is Quantitative Structure-Activity Relationship (QSAR). This chapter overviews QSAR modeling steps by introducing molecular descriptors, mathematical model development for relating biological activities to molecular structures, and model validation. At the end, several successful cases where QSAR studies were used extensively are presented.

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

Oncology ◽  
2017 ◽  
pp. 20-66
Author(s):  
Maryam Hamzeh-Mivehroud ◽  
Babak Sokouti ◽  
Siavoush Dastmalchi
Keyword(s):  
Drug Design ◽  
Drug Development ◽  
Biological Activities ◽  
Model Development ◽  
Quantitative Structure Activity Relationship ◽  
Molecular Structures ◽  
New Drugs ◽  
Qsar Modeling ◽  
Qsar Studies ◽  
Modern Drug

The need for the development of new drugs to combat existing and newly identified conditions is unavoidable. One of the important tools used in the advanced drug development pipeline is computer-aided drug design. Traditionally, to find a drug many ligands were synthesized and evaluated for their effectiveness using suitable bioassays and if all other drug-likeness features were met, the candidate(s) would possibly reach the market. Although this approach is still in use in advanced format, computational methods are an indispensable component of modern drug development projects. One of the methods used from very early days of rationalizing the drug design approaches is Quantitative Structure-Activity Relationship (QSAR). This chapter overviews QSAR modeling steps by introducing molecular descriptors, mathematical model development for relating biological activities to molecular structures, and model validation. At the end, several successful cases where QSAR studies were used extensively are presented.

scholarly journals Bioactive Compounds of Selected Fruit Juices

2009 ◽  
Vol 4 (5) ◽  
pp. 1934578X0900400 ◽  
Author(s):  
Aneta Wojdyłto ◽  
Jan Oszmiański
Keyword(s):  
Antioxidant Activity ◽  
Phenolic Compounds ◽  
Fruit Juice ◽  
Biological Activities ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Sea Buckthorn ◽  
Quercetin Derivatives ◽  
Reducing Ability ◽  
Wide Range

Fruits are one of the most important sources of phenolic compounds in our diet. Many of these compounds exhibit a wide range of biological activities, especially antioxidant activity. The objective of this study was to determine the composition and antioxidant activity of phenolic compounds found in fruit juice obtained from buckthorn, flowering quince, rowanberry and hawthorn. Hydroxycinnamic acids (neochlorogenic and chlorogenic acid) and procyanidins were the main phenolics in rowanberry juice. The highest level of flavonols (quercetin derivatives) was found in sea buckthorn. All juices showed strong free-radical scavenging activity against ABTS•+ radicals and ferric reducing ability measured by the FRAP method. The strongest antioxidant activity was found in rowanberry juice, but the lowest was measured in hawthorn and sea buckthorn juices.

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